4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C37H42ClN11O5S4 — CID 157059578

IUPAC4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@H]1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1C(=O)CCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C24H25ClN6O3S2.C13H17N5O2S2/c1-17-15-30(20-3-5-21(6-4-20)36(33,34)28-24-26-16-27-35-24)12-13-31(17)23(32)9-11-29-10-8-18-14-19(25)2-7-22(18)29;1-10-8-18(7-6-14-10)11-2-4-12(5-3-11)22(19,20)17-13-15-9-16-21-13/h2-8,10,14,16-17H,9,11-13,15H2,1H3,(H,26,27,28);2-5,9-10,14H,6-8H2,1H3,(H,15,16,17)/t17-;10-/m00/s1
InChIKeyABEAOKQASJUNRH-AKTVYDGUSA-N
MW884.54 g/mol
LogP5.21
Rot. Bonds11

About 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 157059578) has the molecular formula C37H42ClN11O5S4 and a molecular weight of 884.54 g/mol. Its IUPAC name is 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID157059578
Molecular FormulaC37H42ClN11O5S4
Molecular Weight884.54 g/mol
Exact Mass883.19
IUPAC Name4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESC[C@H]1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1C(=O)CCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C24H25ClN6O3S2.C13H17N5O2S2/c1-17-15-30(20-3-5-21(6-4-20)36(33,34)28-24-26-16-27-35-24)12-13-31(17)23(32)9-11-29-10-8-18-14-19(25)2-7-22(18)29;1-10-8-18(7-6-14-10)11-2-4-12(5-3-11)22(19,20)17-13-15-9-16-21-13/h2-8,10,14,16-17H,9,11-13,15H2,1H3,(H,26,27,28);2-5,9-10,14H,6-8H2,1H3,(H,15,16,17)/t17-;10-/m00/s1
InChIKeyABEAOKQASJUNRH-AKTVYDGUSA-N
XLogP5.21
TPSA187.65 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.54
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide with MolForge

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Related Compounds

(2S)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
CID 58215084
(2S)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide
CID 58215129
(2R)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide
CID 58215337
(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
CID 58215397
(2R)-2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
CID 59466372
(2R)-2-(4-fluoroindol-1-yl)-N-[(3R)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
CID 59466558
2-(4-fluoroindol-1-yl)-N-[1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
CID 67082813
2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
CID 147462965
2-(7-chloroindol-1-yl)-N-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]acetamide;3-(5-chloroindol-1-yl)-N-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]propanamide;N-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-3-[6-(trifluoromethyl)indol-1-yl]propanamide
CID 158095195
4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
CID 158154385
3-(5-chloroindol-1-yl)-N-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]propanamide;3-(4-fluoroindol-1-yl)-N-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]propanamide;N-[4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-3-[6-(trifluoromethyl)indol-1-yl]propanamide
CID 161705699
4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 16214901

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 157059578) is 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CCN1C(=O)CCn1ccc2cc(Cl)ccc21.
What is the InChIKey of 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is ABEAOKQASJUNRH-AKTVYDGUSA-N. The full InChI is InChI=1S/C24H25ClN6O3S2.C13H17N5O2S2/c1-17-15-30(20-3-5-21(6-4-20)36(33,34)28-24-26-16-27-35-24)12-13-31(17)23(32)9-11-29-10-8-18-14-19(25)2-7-22(18)29;1-10-8-18(7-6-14-10)11-2-4-12(5-3-11)22(19,20)17-13-15-9-16-21-13/h2-8,10,14,16-17H,9,11-13,15H2,1H3,(H,26,27,28);2-5,9-10,14H,6-8H2,1H3,(H,15,16,17)/t17-;10-/m00/s1.
What are the key properties of 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 884.54 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[3-(5-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;4-[(3S)-3-methylpiperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 157059578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).